volume 6, issue 53, P47953-47958 2016
DOI: 10.1039/c6ra08461c
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Abstract: We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler ZrNiPb by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that ZrNiPb is a indirect-gap semiconductor. Within the constant scattering time approximation, semi-classic transport coefficients are performed through solving Boltzmann transport equations. It is found that the SOC has more obvious influence on power factor in p-type doping than in n-t…

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